CID 30062

20232-60-4

Structural Information

Molecular Formula

C₁₆H₂₁NO₂

SMILES

CCCCCC1=NC=CC2=CC(=C(C=C21)OC)OC

InChI

InChI=1S/C16H21NO2/c1-4-5-6-7-14-13-11-16(19-3)15(18-2)10-12(13)8-9-17-14/h8-11H,4-7H2,1-3H3

InChIKey

JIMKWKFFZMCETN-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-1-pentylisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 259.15723 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	260.164506	161.3
[M+Na]+	282.146448	169.8
[M-H]-	258.149954	164.4
[M+NH4]+	277.191053	178.5
[M+K]+	298.120388	166.4
[M+H-H2O]+	242.154490	153.5
[M+HCOO]-	304.155431	182.5
[M+CH3COO]-	318.171081	199.9
[M+Na-2H]-	280.131896	166.8
[M]+	259.15668142	166.9
[M]-	259.15777858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe